logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC01587110

 MMsINC code: MMs02243051
Type: Tautomer
Formula: C17H24ClN3+2
SMILES:   Clc1ccc(cc1)C(N(CC[NH+](C)C)c1[nH+]cccc1)C
InChI:   InChI=1/C17H22ClN3/c1-14(15-7-9-16(18)10-8-15)21(13-12-20(2)3)17-6-4-5-11-19-17/h4-11,14H,12-13H2,1-3H3/p+2/t14-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=92.4874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.853 g/mol  logS: -3.04392  SlogP: 1.9617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260263  Sterimol/B1: 2.23001  Sterimol/B2: 4.39135  Sterimol/B3: 6.61962
  Sterimol/B4: 7.86656  Sterimol/L: 13.4099 
 
 Surface and Volume Properties
  Accessible surface: 568.126  Positive charged surface: 390.057  Negative charged surface: 178.068  Volume: 318.875
  Hydrophobic surface: 473.089  Hydrophilic surface: 95.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02243050
NCID-ZINC01587110